(2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H24F2N2O4 — CID 170607256

IUPAC(2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C14H24F2N2O4/c1-13(2,3)22-12(21)17-10(11(19)20)5-8-18-7-4-6-14(15,16)9-18/h10H,4-9H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyBXVIWPJUWCHSGB-JTQLQIEISA-N
MW322.35 g/mol
LogP2.09
Rot. Bonds5

About (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 170607256) has the molecular formula C14H24F2N2O4 and a molecular weight of 322.35 g/mol. Its IUPAC name is (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID170607256
Molecular FormulaC14H24F2N2O4
Molecular Weight322.35 g/mol
Exact Mass322.17
IUPAC Name(2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C14H24F2N2O4/c1-13(2,3)22-12(21)17-10(11(19)20)5-8-18-7-4-6-14(15,16)9-18/h10H,4-9H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyBXVIWPJUWCHSGB-JTQLQIEISA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 170607256) is (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is BXVIWPJUWCHSGB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24F2N2O4/c1-13(2,3)22-12(21)17-10(11(19)20)5-8-18-7-4-6-14(15,16)9-18/h10H,4-9H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 322.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 170607256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).